Crystallography Open Database

Information card for entry 4025903

Preview

Coordinates	4025903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 N O3 S
Calculated formula	C22 H19 N O3 S
SMILES	S(=O)(=O)(c1ccc(cc1)C)N1[C@@H]2[C@H](c3c(C2)cccc3)Oc2c1cccc2.S(=O)(=O)(c1ccc(cc1)C)N1[C@H]2[C@@H](c3c(C2)cccc3)Oc2c1cccc2
Title of publication	Alumina-Supported Cu(II), A Versatile and Recyclable Catalyst for Regioselective Ring Opening of Aziridines and Epoxides and Subsequent Cyclization to Functionalized 1,4-Benzoxazines and 1,4-Benzodioxanes
Authors of publication	Sukalyan Bhadra; Laksmikanta Adak; Subhas Samanta; A. K. M. Maidul Islam; Manabendra Mukherjee; Brindaban C. Ranu
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	8533 - 8541
a	11.0635 ± 0.0007 Å
b	14.2914 ± 0.0009 Å
c	12.9073 ± 0.0009 Å
α	90°
β	114.868 ± 0.002°
γ	90°
Cell volume	1851.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1442
Goodness-of-fit parameter for all reflections included in the refinement	0.825
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178438 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59.	4025903.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025903.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025903.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4025903.cif
11708	2011-02-16	../uploads/cif-deposit/cod/cif Adding structures of 4025903 via cif-deposit CGI script.	4025903.cif